Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1
InChiKey
JNFTTWOIIUYWFL-UHFFFAOYSA-N
Route Content Hash
e94d267b732cfbe83ac83bb6be4a055a114975e7108e752a1fbf7d9ecd695aa6
Route Signature
4854def4764878d7e8b4e398ba14a3635f17182b47b2073a6bc9740eb724cb62
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00lt03ow19ddqn3yfahr",
"signature": "4854def4764878d7e8b4e398ba14a3635f17182b47b2073a6bc9740eb724cb62",
"contentHash": "e94d267b732cfbe83ac83bb6be4a055a114975e7108e752a1fbf7d9ecd695aa6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00lt03ov19ddfj3hawiq",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03243",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00lt03ox19ddmmbmbcs3",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "qt1shossjphjvvjrrgdrkfcl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0785;581047\",\"rsmi\":\"Cl[S:6](=[O:7])(=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14]1)[n:15][cH:16][s:17]2.[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1>C1COCCOCCOCCOCCO1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][n:5]([S:6](=[O:7])(=[O:8])[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[n:15][cH:16][s:17]3)[c:18](-[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "qt1shossjphjvvjrrgdrkfcl",
"inchikey": "JNFTTWOIIUYWFL-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc3ncsc3c2)c1"
},
"children": [
{
"id": "cmisc00lt03oy19dd75z5qifk",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "dqc5v17vvtgweb5p2p6ukovy",
"parentId": "cmisc00lt03ox19ddmmbmbcs3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0458;580928\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1\"}",
"molecule": {
"id": "dqc5v17vvtgweb5p2p6ukovy",
"inchikey": "CXRIBBUJKKGAGS-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00lu03p019ddnypx6kvc",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "l2cc6dd4bkc50pio180i9hoc",
"parentId": "cmisc00lt03oy19dd75z5qifk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0456;580927\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1>C1CCOC1.CC(C)C[Al+]CC(C)C.Cc1ccccc1.O.O=S(=O)(O)O.[HH].[Mg+2]>[OH:1][CH2:2][c:3]1[cH:4][nH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13]1\"}",
"molecule": {
"id": "l2cc6dd4bkc50pio180i9hoc",
"inchikey": "NPBVSIUUFVFERM-UHFFFAOYSA-N",
"smiles": "OCc1c[nH]c(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00lu03p119dda927be8g",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "t6ped7f9pir4zrnewc5o3tzb",
"parentId": "cmisc00lu03p019ddnypx6kvc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0334;580888\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:16][c:9](-[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[nH:8]1>C.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][c:9](-[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16]1\"}",
"molecule": {
"id": "t6ped7f9pir4zrnewc5o3tzb",
"inchikey": "XGAUDZLAAYUFKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c[nH]c(-c2ccccc2)c1"
},
"children": [
{
"id": "cmisc00lu03p219ddcfgf00nx",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "mu465mt2nue559d1iom7msi8",
"parentId": "cmisc00lu03p119dda927be8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0332;580887\",\"rsmi\":\"O=[C:10]([c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH2:17][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:7]#[N:9].[ClH:8]>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([Cl:8])[nH:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "mu465mt2nue559d1iom7msi8",
"inchikey": "QBPWMTWJWXELRX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccccc2)[nH]c1Cl"
},
"children": [
{
"id": "cmisc00lu03p319dd03ag9law",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "drcahh7ue5vvmp6qk384k4bh",
"parentId": "cmisc00lu03p219ddcfgf00nx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080139639A1;0330;580886\",\"rsmi\":\"Br[CH2:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]#[N:8]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:7]#[N:8])[CH2:9][C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "drcahh7ue5vvmp6qk384k4bh",
"inchikey": "RUJHSLCAIKFIGF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C#N)CC(=O)c1ccccc1"
},
"children": [
{
"id": "cmisc00lu03p519dddee6h3xn",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "koiesb8fbuvdg3vcehy2qaba",
"parentId": "cmisc00lu03p319dd03ag9law",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koiesb8fbuvdg3vcehy2qaba",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"children": []
},
{
"id": "cmisc00lu03p619dd7tqu0kzd",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "tkfga6keh1fleq5q8cqc1gkd",
"parentId": "cmisc00lu03p319dd03ag9law",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tkfga6keh1fleq5q8cqc1gkd",
"inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc00lu03p419ddx62p7c3j",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc00lu03p219ddcfgf00nx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00lt03oz19dd2odjv3ey",
"routeId": "cmisc00lt03ow19ddqn3yfahr",
"moleculeId": "v3rb4dcchxsbfgo9xfdbg0e1",
"parentId": "cmisc00lt03ox19ddmmbmbcs3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3rb4dcchxsbfgo9xfdbg0e1",
"inchikey": "XQOLJTWXFUSVOR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc2ncsc2c1"
},
"children": []
}
]
}
}